UCSF
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Analogs

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Popular Name: 2-[(8R)-8-[[(2S)-2-(4-fluorophenyl)propanoyl]-methyl-amino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin 2-[(8R)-8-[[(2S)-2-(4-fluorophen…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic Eukaryotes 21 0.36 Binding ≤ 10μM
GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 2), Eukaryotic Eukaryotes 74 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 21.1 0.36 Binding ≤ 1μM
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 21.1 0.36 Binding ≤ 10μM
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 73.8 0.33 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.34 12.66 -50.56 0 6 -1 78 408.453 5 ↓

Analogs

38578038
38578038

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Popular Name: 2-[(6R)-5-(4-bromophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]ace 2-[(6R)-5-(4-bromophenyl)sulfany…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PD2R-1-E Prostanoid DP Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.41 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 36 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PD2R_HUMAN Q13258 Prostanoid DP Receptor, Human 3.3 0.41 Binding ≤ 1μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 35.7 0.36 Binding ≤ 1μM
PD2R_HUMAN Q13258 Prostanoid DP Receptor, Human 3.3 0.41 Binding ≤ 10μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 35.7 0.36 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.60 9.88 -50.64 0 6 -1 92 494.412 5 ↓

Analogs

38578037
38578037

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Popular Name: 2-[(6S)-5-(4-bromophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]ace 2-[(6S)-5-(4-bromophenyl)sulfany…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PD2R-1-E Prostanoid DP Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.41 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 36 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PD2R_HUMAN Q13258 Prostanoid DP Receptor, Human 3.3 0.41 Binding ≤ 1μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 35.7 0.36 Binding ≤ 1μM
PD2R_HUMAN Q13258 Prostanoid DP Receptor, Human 3.3 0.41 Binding ≤ 10μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 35.7 0.36 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.60 10.04 -50.53 0 6 -1 92 494.412 5 ↓

Parameters Provided:

ring.id = 484657
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 484657 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=484657&filter.purchasability=annotated

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